[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate

C12H19NO2 — CID 144521741

IUPAC[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate
SMILESC#CC1CCC(C(C)C)[C@H](OC(N)=O)C1
InChIInChI=1S/C12H19NO2/c1-4-9-5-6-10(8(2)3)11(7-9)15-12(13)14/h1,8-11H,5-7H2,2-3H3,(H2,13,14)/t9?,10?,11-/m1/s1
InChIKeyCZAVTOYAAVVOJY-VQXHTEKXSA-N
MW209.29 g/mol
LogP2.16
Rot. Bonds2

About [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate

[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate (PubChem CID 144521741) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate
PubChem CID144521741
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate
SMILESC#CC1CCC(C(C)C)[C@H](OC(N)=O)C1
InChIInChI=1S/C12H19NO2/c1-4-9-5-6-10(8(2)3)11(7-9)15-12(13)14/h1,8-11H,5-7H2,2-3H3,(H2,13,14)/t9?,10?,11-/m1/s1
InChIKeyCZAVTOYAAVVOJY-VQXHTEKXSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-ethynylcyclobutyl) carbamate
CID 142547737
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2R)-2-methylcyclopropyl] carbamate
CID 171719227

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate?
The IUPAC name of [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate (CID 144521741) is [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate.
What is the SMILES notation for [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate?
The canonical SMILES for [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate is C#CC1CCC(C(C)C)[C@H](OC(N)=O)C1.
What is the InChIKey of [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate?
The InChIKey is CZAVTOYAAVVOJY-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-9-5-6-10(8(2)3)11(7-9)15-12(13)14/h1,8-11H,5-7H2,2-3H3,(H2,13,14)/t9?,10?,11-/m1/s1.
What are the key properties of [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate?
[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate has a molecular weight of 209.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate is sourced from PubChem (CID 144521741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).